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Title: Thickness and strain dependence of piezoelectric coefficient in BaTiO 3 thin films

Abstract

We explore the thickness dependence of the converse piezoelectric coefficient (d33) in epitaxial thin films of BaTiO3 (BTO) grown on (001) SrTiO3 substrates. Piezoresponse force microscope was performed using an atomic force microscope equipped with an interferometric displacement sensor allowing direct quantification of electromechanical coupling coefficients in BTO free from unwanted background contributions. We find that 80-nm-thick films exhibit a d33 of ~20.5pm/V, but as the thickness is reduced, the d33 reduces to less than 2 pm/V for a 10 nm film. To explain the atomistic origin of the effect, we performed molecular dynamics simulations with a recently developed ab initio-derived reactive force field, constructed using the ReaxFF framework. Simulations predict that under applied electric fields thin films of BaTiO3 show an increasing thickness, with compressive strain, of the region screening the depolarization-field. This study confirms quantitatively the drop in piezoelectric performance in BTO ultrathin films and again highlights the importance of the screening mechanisms when films approach the ultrathin limits in dictating the functional behaviors.

Authors:
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Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; US Air Force Office of Scientific Research (AFOSR)
OSTI Identifier:
1599490
Alternate Identifier(s):
OSTI ID: 1606934
Grant/Contract Number:  
AC02-05CH11231; AC0500OR22725; AC05-00OR22725; AFRL FA9451-16-1-0041; FA9550-19-1-0008
Resource Type:
Published Article
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 4 Journal Issue: 2; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Kelley, K. P., Yilmaz, D. E., Collins, L., Sharma, Y., Lee, H. N., Akbarian, D., van Duin, A. C. T., Ganesh, P., and Vasudevan, R. K. Thickness and strain dependence of piezoelectric coefficient in BaTiO3 thin films. United States: N. p., 2020. Web. https://doi.org/10.1103/PhysRevMaterials.4.024407.
Kelley, K. P., Yilmaz, D. E., Collins, L., Sharma, Y., Lee, H. N., Akbarian, D., van Duin, A. C. T., Ganesh, P., & Vasudevan, R. K. Thickness and strain dependence of piezoelectric coefficient in BaTiO3 thin films. United States. https://doi.org/10.1103/PhysRevMaterials.4.024407
Kelley, K. P., Yilmaz, D. E., Collins, L., Sharma, Y., Lee, H. N., Akbarian, D., van Duin, A. C. T., Ganesh, P., and Vasudevan, R. K. Wed . "Thickness and strain dependence of piezoelectric coefficient in BaTiO3 thin films". United States. https://doi.org/10.1103/PhysRevMaterials.4.024407.
@article{osti_1599490,
title = {Thickness and strain dependence of piezoelectric coefficient in BaTiO3 thin films},
author = {Kelley, K. P. and Yilmaz, D. E. and Collins, L. and Sharma, Y. and Lee, H. N. and Akbarian, D. and van Duin, A. C. T. and Ganesh, P. and Vasudevan, R. K.},
abstractNote = {We explore the thickness dependence of the converse piezoelectric coefficient (d33) in epitaxial thin films of BaTiO3 (BTO) grown on (001) SrTiO3 substrates. Piezoresponse force microscope was performed using an atomic force microscope equipped with an interferometric displacement sensor allowing direct quantification of electromechanical coupling coefficients in BTO free from unwanted background contributions. We find that 80-nm-thick films exhibit a d33 of ~20.5pm/V, but as the thickness is reduced, the d33 reduces to less than 2 pm/V for a 10 nm film. To explain the atomistic origin of the effect, we performed molecular dynamics simulations with a recently developed ab initio-derived reactive force field, constructed using the ReaxFF framework. Simulations predict that under applied electric fields thin films of BaTiO3 show an increasing thickness, with compressive strain, of the region screening the depolarization-field. This study confirms quantitatively the drop in piezoelectric performance in BTO ultrathin films and again highlights the importance of the screening mechanisms when films approach the ultrathin limits in dictating the functional behaviors.},
doi = {10.1103/PhysRevMaterials.4.024407},
journal = {Physical Review Materials},
number = 2,
volume = 4,
place = {United States},
year = {2020},
month = {2}
}

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